From owner-chemistry@ccl.net Wed Dec 19 01:09:00 2012 From: "Akyl Tulegenov akyl.tch_+_gmail.com" To: CCL Subject: CCL: CBS extrapolation Message-Id: <-48009-121219005657-23019-temp07IofarE8vRVDJg3PA ~~ server.ccl.net> X-Original-From: Akyl Tulegenov Content-Type: multipart/alternative; boundary=0015175885eac143be04d12e47ce Date: Wed, 19 Dec 2012 11:56:49 +0600 MIME-Version: 1.0 Sent to CCL by: Akyl Tulegenov [akyl.tch+*+gmail.com] --0015175885eac143be04d12e47ce Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Basically, the CBS extrapolation is in certain dependence to the cardinality of the basis set (dz - 2, tz - 3, qz - 5). In case of correlated calculations it is a polynomial dependence. I would suggest to look at works of Klopper. Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett. 1998, 286, 243=96252. Cheers, Akyl. On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoit_10^yahoo.fr < owner-chemistry/./ccl.net> wrote: > > Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] > Dear CCLers, > I'm using CBS methods in my research and i would like to know more about > these methods. > I'll be very grateful if you can explain me how the CBS extrapolation > works, in other words how we obtain this quantity, and what is OIii? > Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q > more than 10 configurations in the CBS extrapolation step. My question is= : > what do you mean by configurations? > Any help is appreciated > With the best wishes > Bonoit > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --0015175885eac143be04d12e47ce Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Basically, the CBS extrapolation is in certain dependence
to the cardin= ality of the basis set (dz - 2, tz - 3, qz - 5). In case of correlated calc= ulations it is a
polynomial dependence. I would suggest to look at work= s of Klopper. 
 Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klop=
per, W.; Koch,
 H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in
 correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett.
 1998, 286, 243=96252.

Cheers,
Akyl.

On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoit_10^yahoo.fr <owner-chemistry/./ccl.net> wrote:

Sent to CCL by: "bonoit =A0bonoit" [bonoit_10 : yahoo.fr]
Dear CCLers,
I'm using CBS methods in my research and i would like to know more abou= t these methods.
I'll be very grateful if you can explain me how the CBS extrapolation w= orks, in other words how we obtain this quantity, and what is OIii?
Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q mor= e than 10 configurations in the CBS extrapolation step. My question is: wha= t do you mean by configurations?
Any help is appreciated
With the best wishes
Bonoit



-=3D This is automatically added to each message by the mailing script =3D-=
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--0015175885eac143be04d12e47ce-- From owner-chemistry@ccl.net Wed Dec 19 01:44:00 2012 From: "Akyl Tulegenov akyl.tch-,-gmail.com" To: CCL Subject: CCL: CBS extrapolation Message-Id: <-48010-121219010013-23141-jXWX68X0CPz1rTdhhIOIgg*server.ccl.net> X-Original-From: Akyl Tulegenov Content-Type: multipart/alternative; boundary=000e0cd3b60088f9a504d12e5343 Date: Wed, 19 Dec 2012 12:00:06 +0600 MIME-Version: 1.0 Sent to CCL by: Akyl Tulegenov [akyl.tch(0)gmail.com] --000e0cd3b60088f9a504d12e5343 Content-Type: text/plain; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Basically, the CBS extrapolation is in certain dependence to the cardinality of the basis set (dz - 2, tz - 3, qz - 5). In case of correlated calculations it is a polynomial dependence. I would suggest to look at works of Klopper. Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett. 1998, 286, 243=96252. Cheers, Akyl. On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoit_10^yahoo.fr < owner-chemistry()ccl.net> wrote: > > Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] > Dear CCLers, > I'm using CBS methods in my research and i would like to know more about > these methods. > I'll be very grateful if you can explain me how the CBS extrapolation > works, in other words how we obtain this quantity, and what is OIii? > Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q > more than 10 configurations in the CBS extrapolation step. My question is= : > what do you mean by configurations? > Any help is appreciated > With the best wishes > Bonoit > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > --000e0cd3b60088f9a504d12e5343 Content-Type: text/html; charset=windows-1252 Content-Transfer-Encoding: quoted-printable Basically, the CBS extrapolation is in certain dependence
to the cardin= ality of the basis set (dz - 2, tz - 3, qz - 5). In case of correlated calc= ulations it is a
polynomial dependence. I would suggest to look at work= s of Klopper. 
 Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klop=
per, W.; Koch,
 H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in
 correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett.
 1998, 286, 243=96252.

Cheers,
Akyl.

On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoit_10^yahoo.fr <owner-chemistry()ccl.net> wrote:

Sent to CCL by: "bonoit =A0bonoit" [bonoit_10 : yahoo.fr]
Dear CCLers,
I'm using CBS methods in my research and i would like to know more abou= t these methods.
I'll be very grateful if you can explain me how the CBS extrapolation w= orks, in other words how we obtain this quantity, and what is OIii?
Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q mor= e than 10 configurations in the CBS extrapolation step. My question is: wha= t do you mean by configurations?
Any help is appreciated
With the best wishes
Bonoit



-=3D This is automatically added to each message by the mailing script =3D-=
E-mail to subscribers: CHEMISTRY()ccl.n= et or use:
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--000e0cd3b60088f9a504d12e5343-- From owner-chemistry@ccl.net Wed Dec 19 06:49:01 2012 From: "Frank Jensen frj(a)chem.au.dk" To: CCL Subject: CCL: CBS extrapolation Message-Id: <-48011-121219064554-29951-wJwNshkEyLZO6wNfOip0ug ~~ server.ccl.net> X-Original-From: Frank Jensen Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_D5BC00C0FB9AC34D9C8F4DC965C516890633CAA6SRVUNIMBX07unia_" Date: Wed, 19 Dec 2012 11:45:36 +0000 MIME-Version: 1.0 Sent to CCL by: Frank Jensen [frj++chem.au.dk] --_000_D5BC00C0FB9AC34D9C8F4DC965C516890633CAA6SRVUNIMBX07unia_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I think there is a slight confusion here, as the CBS acronym is used for tw= o slightly different things. The CBS-4, -Q etc. refer to a composite approach developed by GA Petersson,= where the CBS part reflects that the correlation energy is extrapolated by= expanding in pair natural orbitals, using a SINGLE basis set. The CBS approach used in the CPL paper is an L-3 extrapolation using severa= l (at least two) DIFFERENT basis sets. This is also what is used in composi= te approaches like Wn to estimate the CBS limit for the various electron co= rrelation components. More details may of course be found in the actual papers. Frank Frank Jensen Assoc. Prof. Dept. of Chemistry Aarhus University http://old.chem.au.dk/~frj > From: owner-chemistry+frj=3D=3Dchem.au.dk]=[ccl.net [mailto:owner-chemistry+f= rj=3D=3Dchem.au.dk]=[ccl.net] On Behalf Of Akyl Tulegenov akyl.tch-,-gmail.co= m Sent: 19. december 2012 07:00 To: Frank Jensen Subject: CCL: CBS extrapolation Basically, the CBS extrapolation is in certain dependence to the cardinality of the basis set (dz - 2, tz - 3, qz - 5). In case of co= rrelated calculations it is a polynomial dependence. I would suggest to look at works of Klopper. Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klopper, W.; Koch, H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett. 1998, 286, 243-252. Cheers, Akyl. On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoit_10^yahoo.fr > wrote: Sent to CCL by: "bonoit bonoit" [bonoit_10 : yahoo.fr] Dear CCLers, I'm using CBS methods in my research and i would like to know more about th= ese methods. I'll be very grateful if you can explain me how the CBS extrapolation works= , in other words how we obtain this quantity, and what is OIii? Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q mor= e than 10 configurations in the CBS extrapolation step. My question is: wha= t do you mean by configurations? Any help is appreciated With the best wishes Bonoit -=3D This is automatically added to each message by the mailing script =3D-=
or use:E-mail to administrators: CHEMISTRY-REQUEST*ccl.net or usehttp://www.ccl.net/chemistry/sub_unsub.shtml

I think there is a slight= confusion here, as the CBS acronym is used for two slightly different thin= gs.

 <= /p>

The CBS-4, -Q etc. refer = to a composite approach developed by GA Petersson, where the CBS part refle= cts that the correlation energy is extrapolated by expanding in pair natural orbitals, using a SINGLE basis set.

 <= /p>

The CBS approach used in = the CPL paper is an L-3 extrapolation using several (at least two) DIFFEREN= T basis sets. This is also what is used in composite approaches like Wn to estimate the CBS limit for the various electron correlation com= ponents.

 <= /p>

More details may of cours= e be found in the actual papers.

 <= /p>

Frank

 <= /p>

Frank Jensen
Assoc. Prof.
Dept. of Chemistry
Aarhus University
http://old.chem.au= .dk/~frj

 <= /p>

From: owner-ch= emistry+frj=3D=3Dchem.au.dk]=[ccl.net [mailto:owner-chemistry+frj=3D= =3Dchem.au.dk]=[ccl.net] On Behalf Of Akyl Tulegenov akyl.tch-,-gmail.com
Sent: 19. december 2012 07:00
To: Frank Jensen
Subject: CCL: CBS extrapolation

 

Basically, the CBS extrapolation is in certain depen= dence
to the cardinality of the basis set (dz - 2, tz - 3, qz - 5). In case of co= rrelated calculations it is a
polynomial dependence. I would suggest to look at works of Klopper. 

 Halkier, A.; Helgaker, T.; J=F8rgensen, P.; Klopper, W.; Koch,
 H.; Olsen, J.; Wilson, A. K. "Basis-set convergence in
 correlated calculations on Ne, N2, and H2O." Chem. Phys. Lett.
 1998, 286, 243–252.


Cheers,
Akyl.

On Tue, Dec 18, 2012 at 8:29 PM, bonoit bonoit bonoi= t_10^yahoo.fr <owner-chemistry*ccl.net> wrote:<= o:p>


Sent to CCL by: "bonoit  bonoit" [bonoit_10 : yahoo.fr]
Dear CCLers,
I'm using CBS methods in my research and i would like to know more about th= ese methods.
I'll be very grateful if you can explain me how the CBS extrapolation works= , in other words how we obtain this quantity, and what is OIii?
Other thing is, in CBS-4 we use more than 5 configurations and in CBS-Q mor= e than 10 configurations in the CBS extrapolation step. My question is: wha= t do you mean by configurations?
Any help is appreciated
With the best wishes
Bonoit



-=3D This is automatically added to each message by the mailing script =3D-= <br


E-mail to subscribers: CHEMISTRY*ccl.n= et or use:
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<br
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--_000_D5BC00C0FB9AC34D9C8F4DC965C516890633CAA6SRVUNIMBX07unia_-- From owner-chemistry@ccl.net Wed Dec 19 12:45:01 2012 From: "Amir Bernat bernat.,.post.bgu.ac.il" To: CCL Subject: CCL:G: Depolarization ratios Message-Id: <-48012-121219101438-18957-69R5uKodRoFFeUDvsZByfw,server.ccl.net> X-Original-From: Amir Bernat Content-Type: multipart/alternative; boundary=485b397dd777faaac704d13611d6 Date: Wed, 19 Dec 2012 17:14:26 +0200 MIME-Version: 1.0 Sent to CCL by: Amir Bernat [bernat(!)post.bgu.ac.il] --485b397dd777faaac704d13611d6 Content-Type: text/plain; charset=ISO-8859-1 Hello all, I have faced a slight problem trying to understand how to use depolarization ratios calculated by Gaussian09. In most if not all papers I have found dealing with depolarization ratios it is defined that rho= I(90)/I(0) where I(90) is the intensity perpendicular to the incident and I(0) is parallel. Long defines it as rho= I(0)/I(90) (*The Raman Effect*, D.A. Long pp.157). I have corresponded with help^^Gaussian and was told that the Placzek coefficients used in the calculations are: Raman Activity = 45*a2_i + 7*b2_i Depolar (P) = 3*b2_i/(45*a2_i + 4*b2_i) Depolar (U) = 6*b2_i/(45*a2_i + 7*b2_i) Such that if I take the coefficients used by Long, the values of Depolar (P) represent rho= I(90)/I(0) but Long defines the depolarization on the top of that page differently. Where does this dissonance originates from? Hope you could rest my worries and conform that I am wrong and not Long. -- Amir Bernat http://physweb.bgu.ac.il/~bernat/ --485b397dd777faaac704d13611d6 Content-Type: text/html; charset=ISO-8859-1 Content-Transfer-Encoding: quoted-printable

Hello all,

I have faced a slight problem trying to understand how to use depolarizati= on ratios calculated by Gaussian09. In most if not all=A0papers=A0I have fo= und dealing with depolarization ratios it is defined that rho=3D I(90)/I(0)= where I(90) is the intensity=A0perpendicular=A0to the incident and I(0) is= parallel. Long defines it as=A0rho=3D I(0)/I(90) (The Raman Effect,= D.A. Long pp.157). I have=A0corresponded=A0with help^^Gaussian and was told= that the Placzek coefficients used in the calculations are:

Raman Activity =3D 45*a2_i + 7*b2_i
Depolar (P) =3D 3*b2_i/(45*a2_i=
 + 4*b2_i)

Depolar (U) =3D 6*b2_i/(45*a2_i + 7*b2_i)

Such that if I take the=A0coefficients=A0used by= Long, the values of=A0Depolar (P) rep= resent =A0rho=3D I(90)/I(0) but Long defines the depolarization on t= he top of that page differently. Where does this dissonance originates from= ?

Hope you could rest my=A0worries=A0and conform that I am wro= ng and not Long.


--485b397dd777faaac704d13611d6-- From owner-chemistry@ccl.net Wed Dec 19 17:47:00 2012 From: "Moumita Bhattacharya m.bhattacharya ~ aggiemail.usu.edu" To: CCL Subject: CCL: Basis set for Pt/Pd/Ni metal complexes used for catalysis Message-Id: <-48013-121219161250-29974-CRNKdhyW8DXkM1crM7WNKQ(0)server.ccl.net> X-Original-From: "Moumita Bhattacharya" Date: Wed, 19 Dec 2012 16:12:49 -0500 Sent to CCL by: "Moumita Bhattacharya" [m.bhattacharya++aggiemail.usu.edu] Dear All, I am a trying to do HOMO-LUMO energy calculation for Pt, Pd and Ni metal complexes used for catalysis. Would you please suggest me some appropriate basis sets for getting correct result. Thank you, Moumita Bhattacharya Graduate Student Dept of Chem & Biochem Utah State University